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Phenol,4,4'-methylenebis[2,6-bis(1,1-dimethylethyl)- (118-82-1)

Identification
Name:Phenol,4,4'-methylenebis[2,6-bis(1,1-dimethylethyl)-
Synonyms:Phenol,4,4'-methylenebis[2,6-di-tert-butyl- (6CI,8CI);3,3',5,5'-Tetra-tert-butyl-4,4'-dihydroxydiphenylmethane;Agidol 23;Antioxidant 4426;Antioxidant 702;Antioxidant 728;Antioxidant E 702;Binox M;Bis(3,5-di-tert-butyl-4-hydroxyphenyl)methane;Bis(4-hydroxy-3,5-di-tert-butylphenyl)methane;Di(3,5-di-tert-butyl-4-hydroxyphenyl)methane;Ethanox 4702;Ethanox 702;Ethyl 728;Ethyl Antioxidant 702;H 301/92;Hitec 4702;Ionox 220;Ionox 220Antioxidant;LZ-MB 1;MB 1;MB 1 (antioxidant);NSC 30551;Vanlube DTB;
CAS:118-82-1
EINECS: 204-279-1
Molecular Formula: C29H44O2
Molecular Weight: 424.73
InChI: InChI=1/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
Molecular Structure: (C29H44O2) Phenol,4,4'-methylenebis[2,6-di-tert-butyl- (6CI,8CI);3,3',5,5'-Tetra-tert-butyl-4,4'-dihydroxydiphe...
Properties
Melting Point: 155-159 ºC
Flash Point: 178.1°C
Boiling Point: 289 ºC (40 mmHg)
Density:0.981g/cm3
Refractive index:1.526
Specification:

The IUPAC name of 4,4'-Methylenebis(2,6-di-tert-butylphenol) is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol. With the CAS registry number 118-82-1, it is also named as 2,2',6,6'-Tetra-tert-butyl-4,4'-methylenediphenol. The product's categories are industrial / fine chemicals; organics; diphenylmethanes (for high-performance polymer research); functional materials; reagent for high-performance polymer research; bisphenol and sulfonyldiphenol monomers; monomers; polymer science. In addition, 4,4'-Methylenebis(2,6-di-tert-butylphenol) is used for anti-oxidant of polyethylene, polypropylene, polystyrene, ABS resin and polyester. It is moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 9.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.49; (4)ACD/LogD (pH 7.4): 9.49; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 8; (8)Index of Refraction: 1.526; (9)Molar Refractivity: 132.87 cm3; (10)Molar Volume: 432.4 cm3; (11)Polarizability: 52.67×10-24 cm3; (12)Surface Tension: 33.5 dyne/cm; (13)Enthalpy of Vaporization: 74.76 kJ/mol; (14)Vapour Pressure: 4.6E-09 mmHg at 25°C; (15)Rotatable Bond Count: 6; (16)Tautomer Count: 3; (17)Exact Mass: 424.334131; (18)MonoIsotopic Mass: 424.334131; (19)Topological Polar Surface Area: 40.5; (20)Heavy Atom Count: 31; (21)Complexity: 480.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure. 
1. SMILES: Oc1c(cc(cc1C(C)(C)C)Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C;
2. InChI: InChI=1/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 1400mg/kg (1400mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 113, 1993.
rat LD50 oral > 24gm/kg (24000mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 113, 1993.
rat LD50 skin > 2gm/kg (2000mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 113, 1993.

Report:

The IUPAC name of 4,4'-Methylenebis(2,6-di-tert-butylphenol) is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol. With the CAS registry number 118-82-1, it is also named as 2,2',6,6'-Tetra-tert-butyl-4,4'-methylenediphenol. The product's categories are industrial / fine chemicals; organics; diphenylmethanes (for high-performance polymer research); functional materials; reagent for high-performance polymer research; bisphenol and sulfonyldiphenol monomers; monomers; polymer science. In addition, 4,4'-Methylenebis(2,6-di-tert-butylphenol) is used for anti-oxidant of polyethylene, polypropylene, polystyrene, ABS resin and polyester. It is moderately toxic by ingestion. When heated to decomposition it emits acrid smoke and irritating vapors.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 9.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.49; (4)ACD/LogD (pH 7.4): 9.49; (5)#H bond acceptors: 2; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 8; (8)Index of Refraction: 1.526; (9)Molar Refractivity: 132.87 cm3; (10)Molar Volume: 432.4 cm3; (11)Polarizability: 52.67×10-24 cm3; (12)Surface Tension: 33.5 dyne/cm; (13)Enthalpy of Vaporization: 74.76 kJ/mol; (14)Vapour Pressure: 4.6E-09 mmHg at 25°C; (15)Rotatable Bond Count: 6; (16)Tautomer Count: 3; (17)Exact Mass: 424.334131; (18)MonoIsotopic Mass: 424.334131; (19)Topological Polar Surface Area: 40.5; (20)Heavy Atom Count: 31; (21)Complexity: 480.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.

People can use the following data to convert to the molecule structure. 
1. SMILES: Oc1c(cc(cc1C(C)(C)C)Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C;
2. InChI: InChI=1/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3.

The following are the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 1400mg/kg (1400mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 113, 1993.
rat LD50 oral > 24gm/kg (24000mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 113, 1993.
rat LD50 skin > 2gm/kg (2000mg/kg)   BG Chemie: Toxicological Evaluations, Five Potential Health Hazards of Existing Chemicals. Vol. 5, Pg. 113, 1993.

Flash Point: 178.1°C
Safety Data
Hazard Symbols Xi: Irritant
 

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